element(s):
['Al', 'Fe']
AFLOW prototype label:
AB_cP2_221_a_b
Parameter names:
['a']
model type (only 'standard' supported at this time):
standard
number of parameter sets:
2
Parameter values for parameter set 0:
['3.0271']
Parameter values for parameter set 1:
['2.8666']
model name:
MEAM_LAMMPS_LeeLee_2010_FeAl__MO_332211522050_001
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Fe']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  221
cell =  [[3.0271, 0, 0], [0, 3.0271, 0], [0, 0, 3.0271]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:01:55       -8.142353         0.916811
BFGS:    1 17:01:55       -8.175631         0.775241
BFGS:    2 17:01:55       -8.245450         0.124997
BFGS:    3 17:01:56       -8.246950         0.022220
BFGS:    4 17:01:56       -8.246997         0.000500
BFGS:    5 17:01:56       -8.246997         0.000002
BFGS:    6 17:01:56       -8.246997         0.000000
Minimization converged after 6 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 1.3117436541185842e-11 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.9191987382659885, -3.703529473302067e-34, -3.329590909536396e-34], [2.09594051936006e-33, 2.9191987382659885, 1.3817897561643004e-19], [1.4792456793102867e-33, 1.3817897561642872e-19, 2.9191987382659885]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-1.31174365e-11 -1.31174365e-11 -1.31174365e-11  3.67213766e-27
  3.61603931e-34 -7.63120381e-51]
energy per atom =  -4.12349857346154
===============================================
==== Building ASE atoms object with: ====
representative atom symbols =  ['Al', 'Fe']
representative atom coordinates =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
spacegroup =  221
cell =  [[2.8666, 0, 0], [0, 2.8666, 0], [0, 0, 2.8666]]
=========================================
      Step     Time          Energy          fmax
BFGS:    0 17:02:09       -8.216874         0.564796
BFGS:    1 17:02:09       -8.228920         0.431453
BFGS:    2 17:02:09       -8.246863         0.035519
BFGS:    3 17:02:09       -8.246996         0.002521
BFGS:    4 17:02:10       -8.246997         0.000016
BFGS:    5 17:02:10       -8.246997         0.000000
Minimization converged after 5 steps.
Maximum force component: 0.0 eV/Angstrom
Maximum stress component: 6.245075611697244e-10 eV/Angstrom^3
==== Minimized structure obtained from ASE ====
symbols =  ['Al', 'Fe']
basis =  [[0.  0.  0. ]
 [0.5 0.5 0.5]]
cellpar =  Cell([[2.919198737500992, -1.3016695246876104e-32, 5.853118675273145e-33], [-8.450171321334183e-33, 2.919198737500992, 2.2131035736526494e-18], [7.710814583815963e-33, 2.213103573652637e-18, 2.919198737500992]])
forces =  [[0. 0. 0.]
 [0. 0. 0.]]
stress =  [-6.24507561e-10 -6.24507561e-10 -6.24507561e-10  3.12632391e-26
  6.02673219e-35  5.26272296e-51]
energy per atom =  -4.123498573461539
===============================================
Parameter sets [0, 1] relaxed to duplicate structures, attempting to write only one of them.
Successfully added property instance for parameter set 0